Cyfluthrin_CONF380_water

Title:	Cyfluthrin_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455281
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF380_water
Cl	-2.538576	1.771916	-2.583161
Cl	-5.399871	1.898720	-2.198088
F	4.021219	-3.643359	1.165084
O	0.621698	1.520544	0.252126
O	0.615790	3.613149	-0.521265
O	1.691270	-3.466547	-0.268148
N	2.311210	1.643241	-2.705658
C	-1.988626	3.835505	1.246048
C	-2.335203	3.681349	-0.191010
C	-1.376755	2.692676	0.439946
C	-2.992317	3.405459	2.286977
C	-1.155473	5.017624	1.671410
C	-3.667831	3.218007	-0.633286
C	0.024592	2.701703	0.005363
C	-3.846606	2.408914	-1.666976
C	1.987377	1.404740	-0.117538
C	2.491154	0.043333	0.284579
C	2.142098	1.562911	-1.570298
C	1.810881	-1.103831	-0.114078
C	3.666582	-0.059175	1.011216
C	2.321198	-2.349891	0.196041
C	4.186169	-1.307618	1.324768
C	3.518343	-2.433967	0.902762
C	1.346758	-4.463445	0.616436
C	1.033682	-4.209766	1.944265
C	1.288650	-5.750688	0.102002
C	0.675024	-5.270979	2.765527
C	0.918711	-6.797726	0.932920
C	0.617724	-6.565566	2.268769
H	-1.862763	4.394058	-0.862697
H	-1.773639	1.711082	0.670778
H	-3.557125	2.522092	1.988091
H	-2.489384	3.173538	3.226808
H	-3.704723	4.209172	2.481741
H	-0.547737	4.772321	2.543882
H	-0.495939	5.385043	0.888778
H	-1.816209	5.839955	1.951139
H	-4.546254	3.577158	-0.109423
H	2.589792	2.179652	0.366324
H	0.892035	-1.041753	-0.684912
H	4.191665	0.832378	1.327578
H	5.109836	-1.402689	1.879943
H	1.060790	-3.204173	2.345310
H	1.534367	-5.929645	-0.937066
H	0.435749	-5.076616	3.802844
H	0.876889	-7.802022	0.532313
H	0.338762	-7.386390	2.915695

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.719332
Cl2	C15	1.719014
F3	C23	1.335787
O4	C16	1.419557
O4	C14	1.346315
O5	C14	1.207305
O6	C21	1.363525
O6	C24	1.376584
N7	C18	1.150693
C8	C11	1.508598
C8	C12	1.507475
C8	C9	1.486276
C8	C10	1.526514
C9	C13	1.478577
C9	H30	1.087344
C9	C10	1.514662
C10	H31	1.083664
C10	C14	1.467214
C11	H34	1.091517
C11	H33	1.090876
C11	H32	1.090265
C12	H37	1.091352
C12	H35	1.091203
C12	H36	1.087426
C13	H38	1.083997
C13	C15	1.324805
C16	C17	1.506293
C16	C18	1.469513
C16	H39	1.094310
C17	C20	1.385691
C17	C19	1.392007
C19	C21	1.381761
C19	H40	1.083505
C20	C22	1.388127
C20	H41	1.081972
C21	C23	1.392724
C22	H42	1.081859
C22	C23	1.375770
C24	C26	1.387449
C24	C25	1.387624
C25	H43	1.082954
C25	C27	1.388985
C26	H44	1.082619
C26	C28	1.386928
C27	H45	1.082153
C27	C29	1.387807
C28	H46	1.082056
C28	C29	1.388879
C29	H47	1.081705

Solvation input


CPCM Dielectric	-0.04114692Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92376671	Eh
Nuclear Repulsion	2898.96912027	Eh
Electronic Energy	-5048.89288697	Eh
One Electron Energy	-8711.80162609	Eh
Two Electron Energy	3662.90873912	Eh
Potential Energy	-4293.37671118	Eh
Kinetic Energy	2143.45294448	Eh
Virial Ratio	2.00301888
Dispersion correction	-0.023795669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.50011	-4.16167	-0.66157
y	5.02645	-4.71038	0.31607
z	28.28327	-24.59042	3.69285
μ [Debye]			9.56971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92376671	Eh
Final Single Point Energy	-2149.94756238
CPCM Dielectric	-0.04114692	Eh
Nuclear Repulsion	2898.96912027	Eh
Dispersion correction	-0.023795669	Eh

Report data

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